(5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone

C9H8BrN3OS — CID 130943547

IUPAC(5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone
SMILESCc1nnc(C(=O)c2csc(Br)c2)n1C
InChIInChI=1S/C9H8BrN3OS/c1-5-11-12-9(13(5)2)8(14)6-3-7(10)15-4-6/h3-4H,1-2H3
InChIKeySWKPNVMQEGWBHD-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.18
Rot. Bonds2

About (5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone

(5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone (PubChem CID 130943547) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone
PubChem CID130943547
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name(5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone
SMILESCc1nnc(C(=O)c2csc(Br)c2)n1C
InChIInChI=1S/C9H8BrN3OS/c1-5-11-12-9(13(5)2)8(14)6-3-7(10)15-4-6/h3-4H,1-2H3
InChIKeySWKPNVMQEGWBHD-UHFFFAOYSA-N
XLogP2.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone (CID 130943547) is (5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone is Cc1nnc(C(=O)c2csc(Br)c2)n1C.
What is the InChIKey of (5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is SWKPNVMQEGWBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c1-5-11-12-9(13(5)2)8(14)6-3-7(10)15-4-6/h3-4H,1-2H3.
What are the key properties of (5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone?
(5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 286.15 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-(4,5-dimethyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 130943547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).